[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H96NO7P — CID 53481773

About [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53481773) has the molecular formula C50H96NO7P and a molecular weight of 854.29 g/mol. Its IUPAC name is [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 53481773
• Molecular Formula: C50H96NO7P
• Molecular Weight: 854.29 g/mol
• Exact Mass: 853.69
• IUPAC Name: [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29,49H,6-8,10,12-14,16,18-20,22-28,30-48H2,1-5H3/b11-9-,17-15-,29-21-/t49-/m1/s1
• InChIKey: NIIFWBWRLRQUHB-LSTCNRAPSA-N
• XLogP: 14.31
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.29
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53481773) is [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NIIFWBWRLRQUHB-LSTCNRAPSA-N. The full InChI is InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29,49H,6-8,10,12-14,16,18-20,22-28,30-48H2,1-5H3/b11-9-,17-15-,29-21-/t49-/m1/s1.

What are the key properties of [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 854.29 g/mol, XLogP of 14.31, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53481773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).